9-benzo[e][1,3]benzoxazol-2-yl-N-naphthalen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine

C45H28N2OS — CID 177081450

IUPAC9-benzo[e][1,3]benzoxazol-2-yl-N-naphthalen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(-c2ccc(N(c3ccc4ccccc4c3)c3ccc4c(c3)sc3cccc(-c5nc6c(ccc7ccccc76)o5)c34)cc2)cc1
InChIInChI=1S/C45H28N2OS/c1-2-9-29(10-3-1)31-17-21-34(22-18-31)47(35-23-19-30-11-4-5-13-33(30)27-35)36-24-25-38-42(28-36)49-41-16-8-15-39(43(38)41)45-46-44-37-14-7-6-12-32(37)20-26-40(44)48-45/h1-28H
InChIKeyWJKOLRDFVXLJGC-UHFFFAOYSA-N
MW644.80 g/mol
LogP13.31
Rot. Bonds5

About 9-benzo[e][1,3]benzoxazol-2-yl-N-naphthalen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine

9-benzo[e][1,3]benzoxazol-2-yl-N-naphthalen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine (PubChem CID 177081450) has the molecular formula C45H28N2OS and a molecular weight of 644.80 g/mol. Its IUPAC name is 9-benzo[e][1,3]benzoxazol-2-yl-N-naphthalen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound Name9-benzo[e][1,3]benzoxazol-2-yl-N-naphthalen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
PubChem CID177081450
Molecular FormulaC45H28N2OS
Molecular Weight644.80 g/mol
Exact Mass644.19
IUPAC Name9-benzo[e][1,3]benzoxazol-2-yl-N-naphthalen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(-c2ccc(N(c3ccc4ccccc4c3)c3ccc4c(c3)sc3cccc(-c5nc6c(ccc7ccccc76)o5)c34)cc2)cc1
InChIInChI=1S/C45H28N2OS/c1-2-9-29(10-3-1)31-17-21-34(22-18-31)47(35-23-19-30-11-4-5-13-33(30)27-35)36-24-25-38-42(28-36)49-41-16-8-15-39(43(38)41)45-46-44-37-14-7-6-12-32(37)20-26-40(44)48-45/h1-28H
InChIKeyWJKOLRDFVXLJGC-UHFFFAOYSA-N
XLogP13.31
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.80
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(9-benzo[e][1,3]benzoxazol-2-yldibenzothiophen-3-yl)-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-amine
CID 177082295
9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(2-phenylphenyl)dibenzothiophen-3-amine
CID 177082399
9-benzo[e][1,3]benzoxazol-2-yl-N-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)dibenzofuran-2-amine
CID 177081747
9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 177081908
9-benzo[e][1,3]benzoxazol-2-yl-N-(2-naphthalen-2-ylphenyl)-N-phenyldibenzofuran-3-amine
CID 177081954
9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-3-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 177081805
N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-phenylnaphtho[1,2-b][1]benzofuran-9-amine
CID 177081277
N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-naphthalen-2-yldibenzofuran-4-amine
CID 177082246
N,N-di(dibenzothiophen-3-yl)-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
CID 167123968
9-benzo[e][1,3]benzoxazol-2-yl-N-(9,9-dimethylfluoren-3-yl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 177081245
N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 167124000
7-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;2-N,7-N-dinaphthalen-2-yl-2-N-phenyl-7-N-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]dibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N-[3-(N-phenylanilino)phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 161361054

Frequently Asked Questions

What is the IUPAC name of 9-benzo[e][1,3]benzoxazol-2-yl-N-naphthalen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The IUPAC name of 9-benzo[e][1,3]benzoxazol-2-yl-N-naphthalen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine (CID 177081450) is 9-benzo[e][1,3]benzoxazol-2-yl-N-naphthalen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for 9-benzo[e][1,3]benzoxazol-2-yl-N-naphthalen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for 9-benzo[e][1,3]benzoxazol-2-yl-N-naphthalen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine is c1ccc(-c2ccc(N(c3ccc4ccccc4c3)c3ccc4c(c3)sc3cccc(-c5nc6c(ccc7ccccc76)o5)c34)cc2)cc1.
What is the InChIKey of 9-benzo[e][1,3]benzoxazol-2-yl-N-naphthalen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The InChIKey is WJKOLRDFVXLJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2OS/c1-2-9-29(10-3-1)31-17-21-34(22-18-31)47(35-23-19-30-11-4-5-13-33(30)27-35)36-24-25-38-42(28-36)49-41-16-8-15-39(43(38)41)45-46-44-37-14-7-6-12-32(37)20-26-40(44)48-45/h1-28H.
What are the key properties of 9-benzo[e][1,3]benzoxazol-2-yl-N-naphthalen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine?
9-benzo[e][1,3]benzoxazol-2-yl-N-naphthalen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine has a molecular weight of 644.80 g/mol, XLogP of 13.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzo[e][1,3]benzoxazol-2-yl-N-naphthalen-2-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 177081450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).